Acellera

Repositories

• htmd

  HTMD: Programming Environment for Molecular Discovery

  automate drug-discovery molecular-simulations htmd
  Rich Text Format 50 142 16 5 Updated Apr 6, 2021

• htmd-data

  Data for HTMD tests and examples
  Rich Text Format 1 0 0 0 Updated Apr 6, 2021

• ffevaluation

  Forcefield evaluation in python using numba
  Python 0 0 2 0 Updated Mar 29, 2021

• moleculekit

  MoleculeKit: Your favorite molecule manipulation kit

  machine-learning proteins molecule molecular-simulation drug-discovery molecular-modeling
  Python 23 62 4 0 Updated Mar 9, 2021

• jobqueues

  jobschedules extracted from htmd/htmd/queues
  Python 0 0 1 1 Updated Feb 2, 2021

• discuss
  0 0 0 0 Updated Dec 9, 2020

• parameterize

  Molecular force field parametrization tool

  quantum-mechanics molecular-dynamics force-field molecular-mechanics molecular-modeling
  Python 3 6 12 0 Updated Jul 14, 2020

• apbs-pdb2pqr

  A fork of https://github.com/Electrostatics/apbs-pdb2pqr
  Python 0 0 0 0 Updated May 19, 2020

• openmm-plumed

  Forked from openmm/openmm-plumed

  OpenMM plugin to interface with PLUMED
  C++ 16 0 0 0 Updated Apr 29, 2020

• software.acellera.com

  Repository for building online documentation of all Acellera software
  CSS 0 0 1 0 Updated Apr 28, 2020

• covid19

  Acellera has been doing some extra time work to investigate SARS-CoV-2 proteins
  Python MIT 2 4 0 0 Updated Apr 9, 2020

• swan

  A simple tool for porting CUDA to OpenCL (DEPRECATED)
  C++ AGPL-3.0 5 25 0 0 Updated Apr 19, 2019

• rdkit-feedstock

  Forked from conda-forge/rdkit-feedstock

  A conda-smithy repository for rdkit.
  Shell BSD-3-Clause 9 0 0 0 Updated Apr 2, 2019

• conda-pdb2pqr Archived
  Shell 0 0 0 0 Updated Apr 1, 2019

• conda-psfgen

  conda recipe for psfgen
  C 0 0 0 0 Updated Mar 1, 2019

• checkensemble

  Forked from shirtsgroup/checkensemble

  This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic ensemble it is performed in.
  Python GPL-2.0 7 0 0 0 Updated Apr 12, 2018

• docker-recipes

  repository for Acellera Docker recipes
  0 0 0 0 Updated Mar 21, 2018

• libint

  Forked from evaleev/libint

  Libint is a high-performance library for computing Gaussian integrals in quantum mechanics
  C++ 70 0 0 0 Updated Mar 20, 2018

• pcmsolver

  Forked from PCMSolver/pcmsolver

  An API for the Polarizable Continuum Model
  C++ LGPL-3.0 15 0 0 0 Updated Mar 19, 2018

• psi4

  Forked from psi4/psi4

  Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
  C++ LGPL-3.0 311 0 0 0 Updated Mar 15, 2018

• docs.acellera.com

  Deprecated repo for documentation. To be deleted when information completely riped out
  HTML 0 0 0 0 Updated Jan 3, 2018

• plumed2

  Forked from plumed/plumed2

  Development version of plumed 2
  C 168 0 0 0 Updated Nov 23, 2017

• conda-match

  MATCH -- charmm typing tool
  Perl 1 0 0 0 Updated Oct 16, 2017

• conda-propka

  conda recipe for propka
  Shell 0 0 0 0 Updated Aug 4, 2017

• openmm

  Forked from openmm/openmm

  OpenMM is a toolkit for molecular simulation using high performance GPU code.
  C++ 349 0 0 0 Updated Jan 30, 2017

• parameterise-testset
  0 0 0 0 Updated Nov 21, 2016

• plumed1
  C 0 0 0 0 Updated Mar 17, 2016

• conda-vina

  Vina
  Shell 0 0 1 0 Updated Mar 17, 2016

• conda-gromacs
  Shell 0 0 0 0 Updated Mar 17, 2016